MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01608344

Type: Neutral
Formula: C₁₆H₁₅ClFNO₂

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(F)cc2)c(c1)C

InChI:

InChI=1/C16H15ClFNO2/c1-10-7-12(17)8-11(2)16(10)21-9-15(20)19-14-5-3-13(18)4-6-14/h3-8H,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0755 kcal/mol

Physical Properties
Molecular Weight: 307.752 g/mol	logS: -4.7819	SlogP: 4.11344	Reactive groups: 0

Topological Properties
Globularity: 0.0537176	Sterimol/B1: 2.27601	Sterimol/B2: 3.29667	Sterimol/B3: 3.47395
Sterimol/B4: 7.28998	Sterimol/L: 17.8305

Surface and Volume Properties
Accessible surface: 540.434	Positive charged surface: 268.584	Negative charged surface: 271.85	Volume: 279.5
Hydrophobic surface: 493.768	Hydrophilic surface: 46.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.